ethyl 2-(4-methoxyphenyl)-3-[3-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]pyrrol-1-yl]sulfanylpropanoate

C36H48N4O7S — CID 163491983

About ethyl 2-(4-methoxyphenyl)-3-[3-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]pyrrol-1-yl]sulfanylpropanoate

ethyl 2-(4-methoxyphenyl)-3-[3-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]pyrrol-1-yl]sulfanylpropanoate (PubChem CID 163491983) has the molecular formula C36H48N4O7S and a molecular weight of 680.87 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)-3-[3-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]pyrrol-1-yl]sulfanylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-(4-methoxyphenyl)-3-[3-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]pyrrol-1-yl]sulfanylpropanoate
• PubChem CID: 163491983
• Molecular Formula: C36H48N4O7S
• Molecular Weight: 680.87 g/mol
• Exact Mass: 680.32
• IUPAC Name: ethyl 2-(4-methoxyphenyl)-3-[3-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]pyrrol-1-yl]sulfanylpropanoate
• SMILES: CCOC(=O)C(CSn1ccc(NC(=O)[C@@H](CCCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1)c1ccc(OC)cc1
• InChI: InChI=1S/C36H48N4O7S/c1-8-46-32(42)29(26-17-19-28(45-7)20-18-26)24-48-40-22-21-27(23-40)37-31(41)30(16-12-15-25-13-10-9-11-14-25)38-33(43)36(5,6)39-34(44)47-35(2,3)4/h9-11,13-14,17-23,29-30H,8,12,15-16,24H2,1-7H3,(H,37,41)(H,38,43)(H,39,44)/t29?,30-/m1/s1
• InChIKey: CNKSUZPBTMAWBP-BDCODIICSA-N
• XLogP: 6.09
• TPSA: 136.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.87
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyphenyl)-3-[3-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]pyrrol-1-yl]sulfanylpropanoate?

The IUPAC name of ethyl 2-(4-methoxyphenyl)-3-[3-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]pyrrol-1-yl]sulfanylpropanoate (CID 163491983) is ethyl 2-(4-methoxyphenyl)-3-[3-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]pyrrol-1-yl]sulfanylpropanoate.

What is the SMILES notation for ethyl 2-(4-methoxyphenyl)-3-[3-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]pyrrol-1-yl]sulfanylpropanoate?

The canonical SMILES for ethyl 2-(4-methoxyphenyl)-3-[3-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]pyrrol-1-yl]sulfanylpropanoate is CCOC(=O)C(CSn1ccc(NC(=O)[C@@H](CCCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1)c1ccc(OC)cc1.

What is the InChIKey of ethyl 2-(4-methoxyphenyl)-3-[3-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]pyrrol-1-yl]sulfanylpropanoate?

The InChIKey is CNKSUZPBTMAWBP-BDCODIICSA-N. The full InChI is InChI=1S/C36H48N4O7S/c1-8-46-32(42)29(26-17-19-28(45-7)20-18-26)24-48-40-22-21-27(23-40)37-31(41)30(16-12-15-25-13-10-9-11-14-25)38-33(43)36(5,6)39-34(44)47-35(2,3)4/h9-11,13-14,17-23,29-30H,8,12,15-16,24H2,1-7H3,(H,37,41)(H,38,43)(H,39,44)/t29?,30-/m1/s1.

What are the key properties of ethyl 2-(4-methoxyphenyl)-3-[3-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]pyrrol-1-yl]sulfanylpropanoate?

ethyl 2-(4-methoxyphenyl)-3-[3-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]pyrrol-1-yl]sulfanylpropanoate has a molecular weight of 680.87 g/mol, XLogP of 6.09, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(4-methoxyphenyl)-3-[3-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]pyrrol-1-yl]sulfanylpropanoate is sourced from PubChem (CID 163491983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).